(3aS,6aS)-2-methanesulfonyl-5-[3-(1H-pyrazol-1-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 418511
• Molecular Formular: C14H20N4O5S
• Molecular Mass: 356.3974
• Monoisotopic Mass: 356.11544076
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)C(=O)CCn1nccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)CCn1cccn1
• InChI: InChI=1S/C14H20N4O5S/c1-24(22,23)18-8-11-7-16(9-14(11,10-18)13(20)21)12(19)3-6-17-5-2-4-15-17/h2,4-5,11H,3,6-10H2,1H3,(H,20,21)/t11-,14-/m0/s1
• InChIKey: PPYWJRBVGHLXEU-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-methanesulfonyl-5-[3-(1H-pyrazol-1-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-methanesulfonyl-5-[3-(pyrazol-1-yl)propanoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(methylsulfonyl)-5-[3-(1H-pyrazol-1-yl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5957983
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.181098
• LogD (pH = 7.4): -5.61515
• Log P: -2.4117212
• Molar Refractivity: 94.9028 cm^3
• Polarizability: 33.18582 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.63
• LOG S: -2.57
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 4